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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Indoleamine 2,3-dioxygenase 1' and Ligand = 'BDBM50509639'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM50509639
PNG
(CHEMBL4439896)
Show SMILES NS(=O)(=O)CC(=O)NCCSc1nonc1\C(Nc1ccc(F)c(c1)C(F)(F)F)=N\O
Show InChI InChI=1S/C14H14F4N6O5S2/c15-9-2-1-7(5-8(9)14(16,17)18)21-12(22-26)11-13(24-29-23-11)30-4-3-20-10(25)6-31(19,27)28/h1-2,5,26H,3-4,6H2,(H,20,25)(H,21,22)(H2,19,27,28)
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PC sid
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n/an/a 13n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of IDO1 in interferon-gamma-induced human SKOV3 cells assessed as N-formylkynurenine formation using L-tryptophan as substrate measured af...

ACS Med Chem Lett 11: 179-187 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00572
BindingDB Entry DOI: 10.7270/Q2GX4FWT
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM50509639
PNG
(CHEMBL4439896)
Show SMILES NS(=O)(=O)CC(=O)NCCSc1nonc1\C(Nc1ccc(F)c(c1)C(F)(F)F)=N\O
Show InChI InChI=1S/C14H14F4N6O5S2/c15-9-2-1-7(5-8(9)14(16,17)18)21-12(22-26)11-13(24-29-23-11)30-4-3-20-10(25)6-31(19,27)28/h1-2,5,26H,3-4,6H2,(H,20,25)(H,21,22)(H2,19,27,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 84n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged IDO1 expressed in Escherichia coli Rosetta(DE3) pLysS using L-tryptophan as substrate measured after 1 hr b...

ACS Med Chem Lett 11: 179-187 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00572
BindingDB Entry DOI: 10.7270/Q2GX4FWT
More data for this
Ligand-Target Pair